1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate

C128H159Cl6N23O6 — CID 161368639

IUPAC1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ncnc3c2CCN(C2CCC(CN)(c4cccc(Cl)c4)CC2)C3)c1.Cc1nc2c(o1)CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2.Cc1nc2c(o1)CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccccc3)C(=O)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCn3cnnc3C2)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCn3cnnc3C2)CC1
InChIInChI=1S/C29H33ClN4O2.C23H26ClN3O2.2C20H26ClN3O.2C18H24ClN5/c1-2-36-28(35)21-6-3-5-20(15-21)27-25-11-14-34(17-26(25)32-19-33-27)24-9-12-29(18-31,13-10-24)22-7-4-8-23(30)16-22;24-18-6-4-5-17(15-18)23(16-25)11-9-20(10-12-23)27-14-13-26(21(28)22(27)29)19-7-2-1-3-8-19;2*1-14-23-18-7-10-24(12-19(18)25-14)17-5-8-20(13-22,9-6-17)15-3-2-4-16(21)11-15;2*19-15-3-1-2-14(10-15)18(12-20)6-4-16(5-7-18)23-8-9-24-13-21-22-17(24)11-23/h3-8,15-16,19,24H,2,9-14,17-18,31H2,1H3;1-8,15,20H,9-14,16,25H2;2*2-4,11,17H,5-10,12-13,22H2,1H3;2*1-3,10,13,16H,4-9,11-12,20H2
InChIKeyVQDYZCDAQJEMPC-UHFFFAOYSA-N
MW2328.55 g/mol
LogP21.37
Rot. Bonds22

About 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate

1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate (PubChem CID 161368639) has the molecular formula C128H159Cl6N23O6 and a molecular weight of 2328.55 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate
PubChem CID161368639
Molecular FormulaC128H159Cl6N23O6
Molecular Weight2328.55 g/mol
Exact Mass2324.10
IUPAC Name1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ncnc3c2CCN(C2CCC(CN)(c4cccc(Cl)c4)CC2)C3)c1.Cc1nc2c(o1)CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2.Cc1nc2c(o1)CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccccc3)C(=O)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCn3cnnc3C2)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCn3cnnc3C2)CC1
InChIInChI=1S/C29H33ClN4O2.C23H26ClN3O2.2C20H26ClN3O.2C18H24ClN5/c1-2-36-28(35)21-6-3-5-20(15-21)27-25-11-14-34(17-26(25)32-19-33-27)24-9-12-29(18-31,13-10-24)22-7-4-8-23(30)16-22;24-18-6-4-5-17(15-18)23(16-25)11-9-20(10-12-23)27-14-13-26(21(28)22(27)29)19-7-2-1-3-8-19;2*1-14-23-18-7-10-24(12-19(18)25-14)17-5-8-20(13-22,9-6-17)15-3-2-4-16(21)11-15;2*19-15-3-1-2-14(10-15)18(12-20)6-4-16(5-7-18)23-8-9-24-13-21-22-17(24)11-23/h3-8,15-16,19,24H,2,9-14,17-18,31H2,1H3;1-8,15,20H,9-14,16,25H2;2*2-4,11,17H,5-10,12-13,22H2,1H3;2*1-3,10,13,16H,4-9,11-12,20H2
InChIKeyVQDYZCDAQJEMPC-UHFFFAOYSA-N
XLogP21.37
TPSA378.50 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002328.55
LogP ≤ 521.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate?
The IUPAC name of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate (CID 161368639) is 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate.
What is the SMILES notation for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate?
The canonical SMILES for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate is CCOC(=O)c1cccc(-c2ncnc3c2CCN(C2CCC(CN)(c4cccc(Cl)c4)CC2)C3)c1.Cc1nc2c(o1)CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2.Cc1nc2c(o1)CN(C1CCC(CN)(c3cccc(Cl)c3)CC1)CC2.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccccc3)C(=O)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCn3cnnc3C2)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCn3cnnc3C2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate?
The InChIKey is VQDYZCDAQJEMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2.C23H26ClN3O2.2C20H26ClN3O.2C18H24ClN5/c1-2-36-28(35)21-6-3-5-20(15-21)27-25-11-14-34(17-26(25)32-19-33-27)24-9-12-29(18-31,13-10-24)22-7-4-8-23(30)16-22;24-18-6-4-5-17(15-18)23(16-25)11-9-20(10-12-23)27-14-13-26(21(28)22(27)29)19-7-2-1-3-8-19;2*1-14-23-18-7-10-24(12-19(18)25-14)17-5-8-20(13-22,9-6-17)15-3-2-4-16(21)11-15;2*19-15-3-1-2-14(10-15)18(12-20)6-4-16(5-7-18)23-8-9-24-13-21-22-17(24)11-23/h3-8,15-16,19,24H,2,9-14,17-18,31H2,1H3;1-8,15,20H,9-14,16,25H2;2*2-4,11,17H,5-10,12-13,22H2,1H3;2*1-3,10,13,16H,4-9,11-12,20H2.
What are the key properties of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate?
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate has a molecular weight of 2328.55 g/mol, XLogP of 21.37, 22 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazine-2,3-dione;bis([1-(3-chlorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methanamine);bis([1-(3-chlorophenyl)-4-(2-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)cyclohexyl]methanamine);ethyl 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 161368639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).